1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one

C21H30O4S — CID 58145544

IUPAC1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C21H30O4S/c1-15(2)26(24,25)14-17-7-9-20(10-8-17)21(23)13-19-6-4-5-18(12-19)11-16(3)22/h4-6,12,15,17,20H,7-11,13-14H2,1-3H3
InChIKeyXKKNJSHLJNQCMU-UHFFFAOYSA-N
MW378.53 g/mol
LogP3.56
Rot. Bonds8

About 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one

1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one (PubChem CID 58145544) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
PubChem CID58145544
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C21H30O4S/c1-15(2)26(24,25)14-17-7-9-20(10-8-17)21(23)13-19-6-4-5-18(12-19)11-16(3)22/h4-6,12,15,17,20H,7-11,13-14H2,1-3H3
InChIKeyXKKNJSHLJNQCMU-UHFFFAOYSA-N
XLogP3.56
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
CID 58143893
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
3-naphthalen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]propan-1-one
CID 58145597
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone
CID 160600744

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one (CID 58145544) is 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one is CC(=O)Cc1cccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1.
What is the InChIKey of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
The InChIKey is XKKNJSHLJNQCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4S/c1-15(2)26(24,25)14-17-7-9-20(10-8-17)21(23)13-19-6-4-5-18(12-19)11-16(3)22/h4-6,12,15,17,20H,7-11,13-14H2,1-3H3.
What are the key properties of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one has a molecular weight of 378.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one is sourced from PubChem (CID 58145544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).